1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde

C16H26O4 — CID 23105281

IUPAC1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde
SMILESO=CC1(CO)CC=CCC1.O=CC1(CO)CCCCC1
InChIInChI=1S/C8H14O2.C8H12O2/c2*9-6-8(7-10)4-2-1-3-5-8/h6,10H,1-5,7H2;1-2,6,10H,3-5,7H2
InChIKeyODJFPJKKFJKPPB-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.03
Rot. Bonds4

About 1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde

1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde (PubChem CID 23105281) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde
PubChem CID23105281
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde
SMILESO=CC1(CO)CC=CCC1.O=CC1(CO)CCCCC1
InChIInChI=1S/C8H14O2.C8H12O2/c2*9-6-8(7-10)4-2-1-3-5-8/h6,10H,1-5,7H2;1-2,6,10H,3-5,7H2
InChIKeyODJFPJKKFJKPPB-UHFFFAOYSA-N
XLogP2.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde (CID 23105281) is 1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde is O=CC1(CO)CC=CCC1.O=CC1(CO)CCCCC1.
What is the InChIKey of 1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde?
The InChIKey is ODJFPJKKFJKPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C8H12O2/c2*9-6-8(7-10)4-2-1-3-5-8/h6,10H,1-5,7H2;1-2,6,10H,3-5,7H2.
What are the key properties of 1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde?
1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde has a molecular weight of 282.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)cyclohexane-1-carbaldehyde;1-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 23105281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).